2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

C21H29FN4O4S — CID 20860841

IUPAC2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C21H29FN4O4S/c1-16-19(24-21(30-16)17-6-3-4-7-18(17)22)14-31(28,29)15-20(27)23-8-5-9-26-12-10-25(2)11-13-26/h3-4,6-7H,5,8-15H2,1-2H3,(H,23,27)
InChIKeyDGMSQUTWHOJAQV-UHFFFAOYSA-N
MW452.55 g/mol
LogP1.46
Rot. Bonds9

About 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 20860841) has the molecular formula C21H29FN4O4S and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
PubChem CID20860841
Molecular FormulaC21H29FN4O4S
Molecular Weight452.55 g/mol
Exact Mass452.19
IUPAC Name2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN1CCN(C)CC1
InChIInChI=1S/C21H29FN4O4S/c1-16-19(24-21(30-16)17-6-3-4-7-18(17)22)14-31(28,29)15-20(27)23-8-5-9-26-12-10-25(2)11-13-26/h3-4,6-7H,5,8-15H2,1-2H3,(H,23,27)
InChIKeyDGMSQUTWHOJAQV-UHFFFAOYSA-N
XLogP1.46
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-pyrrolidin-1-ylpentan-2-one
CID 146950268
N-(3-cyclohexylsulfanylpropyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860847
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 5307662
2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 20860849
2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 6625021
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 20860703
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 15999074
N-[2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]-2-phenylacetamide
CID 110641249
N-[2-[[2-[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetyl]amino]ethyl]benzamide
CID 110354604
5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158904059
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 20917018
N-(4-bromo-2-fluorophenyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860796

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 20860841) is 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN1CCN(C)CC1.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The InChIKey is DGMSQUTWHOJAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O4S/c1-16-19(24-21(30-16)17-6-3-4-7-18(17)22)14-31(28,29)15-20(27)23-8-5-9-26-12-10-25(2)11-13-26/h3-4,6-7H,5,8-15H2,1-2H3,(H,23,27).
What are the key properties of 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 452.55 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 20860841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).